GENERAL INFO

Title: 000286535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N2O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -606.938788553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7073 -2.1536 0.0001 2.2667

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7042 -64.8690 -77.4601 12.2973 0.0011 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -606.938782333 Eh
Zero-point correction 0.157073 Eh
Thermal correction to Energy 0.167979 Eh
Thermal correction to Enthalpy 0.168923 Eh
Thermal correction to Gibbs Free Energy 0.119614 Eh
Sum of electronic and zero-point Energies -606.781709 Eh
Sum of electronic and thermal Energies -606.770803 Eh
Sum of electronic and thermal Enthalpies -606.769859 Eh
Sum of electronic and thermal Free Energies -606.819168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7583 -2.1361 -0.0001 2.2667

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3120 -65.6566 -77.4601 -12.2490 0.0011 0.0013

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